Compound Detail
CHEMBL414564
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NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCCc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
Basic Information
| ChEMBL ID | CHEMBL414564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLYRXWWSIKZTOZ-JCNQHCNQSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
788.6
MW (Da)
-0.65
ALogP
20
HBA
9
HBD
339.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.14
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 CHEMBL1822 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 73.0 | nM | 7.14 | Inhibition of human IMPDH type 1 | 17958343 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 255.0 | nM | 6.59 | Inhibition of human IMPDH type 2 | 17958343 |
| Unchecked | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of horse liver malate dehydrogenase | 17958343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17958343 | 10.1021/jm070568j | Unchecked | 3 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 17958343 | 10.1021/jm070568j | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine